Water Confined in Cylindrical Pores: A Molecular Dynamics Study

Food Biophysics

Volumn 6, Issue 2, 2011, Pages 233-240

  Lerbret, Adrien ^a,d   Lelong, Gérald ^a,b,c   Mason, Philip E ^a   Saboungi, Marie Louise ^b   Brady, John W ^a  

^a Department of Obstetrics Gynecology   (United States)

^b UNIVERSITÉ D'ORLÉANS   (France)

^c SORBONNE UNIVERSITÉ   (France)

^d UNIV LILLE   (France)

Author keywords

Confinement; Dynamics; Hydrogen bond network; Hydrogen bonds; MCM 41; Silanol surface concentration; Silica; Simulation; Water

Indexed keywords

CONFINEMENT; HYDROGEN BOND NETWORK; MCM-41; SILANOLS; SIMULATION;

COMPUTER SIMULATION; CONCENTRATION (PROCESS); CYLINDERS (SHAPES); DYNAMICS; HYDROGEN; MOLECULAR DYNAMICS; MOLECULES; SILICA;

HYDROGEN BONDS;

EID: 79955388616     PISSN: 15571858     EISSN: 15571866     Source Type: Journal    
DOI: 10.1007/s11483-010-9191-y     Document Type: Article

References (50)

1. B. G. Trewyn, S. Giri, I. I. Slowing, V. S.-Y. Lin, Chem Comm 31, 3226 (2007).
2. S. Bhattacharyya, G. Lelong, M.-L. Saboungi, J Exp Nanosci 1, 375 (2006).
3. S. K. Pal, J. Peon, A. H. Zewail, Proc Natl Acad Sci USA 99, 1763 (2002).
4. A. R. Bizzarri, S. Cannistraro, J Phys Chem B 106, 6617 (2002).
5. B. Halle, Philos Trans R Soc Lond B Biol Sci 359, 1207 (2004).
6. M.-C. Bellissent-Funel, Eur Phys J E 12, 83 (2003).
7. R. Zangi, J Phys Cond Matter 16, 5371 (2004).
8. A. Alexiadis, S. Kassinos, Chem Rev 108, 5014 (2008).
9. P. Smirnov, T. Yamaguchi, S. Kittaka, S. Takahara, Y. Kuroda, J Phys Chem B 104, 5498 (2000).
10. M. Alcoutlabi, G. B. McKenna, J Phys Cond Matter 17, R461 (2005).
11. G. Lelong, S. Bhattacharyya, S. Kline, T. Cacciaguerra, M. A. Gonzalez, M.-L. Saboungi, J Phys Chem C 112, 10674 (2008).
12. D. Argyris, N. R. Tummala, A. Striolo, D. R. Cole, J Phys Chem C 112, 13587 (2008).
13. L. T. Zhuravlev, Langmuir 3, 316 (1987).
14. X. S. Zhao, G. Q. Lu, A. K. Whittaker, G. J. Millar, H. Y. Zhu, J Phys Chem B 101, 6525 (1997).
15. P. L. Llewellyn, F. Schuth, Y. Grillet, F. Rouquerol, K. K. Unger, Langmuir 11, 574 (1995).
16. I. G. Shenderovitch, G. Buntkowsky, A. Schreiber, E. Gedat, S. Sharif, J. Albrecht, N. S. Golubev, G. H. Findenegg, H.-H. Limbach, J Phys Chem B 107, 11924 (2003).
17. I. G. Shenderovitch, D. Mauder, D. Akcakayiran, G. Buntkowsky, H.-H. Limbach, G. H. Findenegg, J Phys Chem B 111, 12088 (2007).
18. S. Pizzanelli, S. Kababya, V. Frydman, M. Landau, S. Vega, J Phys Chem B 109, 8029 (2005).
19. H. Landmesser, H. Kosslick, R. Fricke, Solid State Ionics 101-103, 271 (1997).
20. J. Trebosc, J. W. Wiench, S. Huh, V. S. Y. Lin, M. Prusky, J Am Chem Soc 127, 3057 (2005).
21. V. Kocherbitov, V. Alfredsson, J Phys Chem C 111, 12906 (2007).
22. A. Cauvel, D. Brunel, F. DiRenzo, E. Garrone, B. Fubini, Langmuir 13, 2773 (1997).
23. J. L. Blin, C. Carteret, J Phys Chem C 111, 14380 (2007).
24. P. Sutra, F. Fajula, D. Brunel, P. Lentz, P. Daelen, J. B. Nagy, Colloids Surf A 158, 21 (1999).
25. S. Ek, A. Root, M. Peussa, L. Niinisto, Thermochim Acta 379, 201 (2001).
26. B. R. Brooks, R. E. Bruccoleri, B. D. Olafson, D. J. States, S. Swaminathan, M. Karplus, J Comput Chem 4, 187 (1983).
27. J.-P. Ryckaert, G. Ciccotti, J Comput Phys 23, 327 (1977).
28. R. W. Hockney, Methods Comput Phys 9, 126 (1970).
29. P. J. Steinbach, B. R. Brooks, J Comput Chem 15, 667 (1994).
30. H. J. C. Berendsen, J. R. Grigera, T. P. Straatsma, J Phys Chem 91, 6269 (1987).
31. A. Brodka, Z. W. Zerda, J Chem Phys 104, 6319 (1996).
32. P. E. M. Lopes, V. Murashov, M. Tazi, E. Demchuk, A. D. MacKerell, J Phys Chem B 110, 2782 (2006).
33. See Supplementary Materials.
34. P. Gallo, M. Rovere, E. Spohr, J Chem Phys 113, 11324 (2000).
35. E. Spohr, C. Hartnig, P. Gallo, M. Rovere, J Mol Liq 80, 165 (1999).
36. C. Hartnig, W. Witschel, E. Spohr, P. Gallo, M. A. Ricci, M. Rovere, J Mol Liq 85, 127 (2000).
37. I. Brovchenko, A. Geiger, A. Oleinikova, J Chem Phys 120, 1958 (2004).
38. R. Mancinelli, F. Bruni, M. A. Ricci, J Phys Chem Lett 1, 1277 (2010).
39. R. Mancinelli, S. Imberti, A. K. Soper, K. H. Liu, C. Y. Mou, F. Bruni, M. A. Ricci, J Phys Chem B 113, 16169 (2009).
40. R. Guégan, D. Morineau, C. Alba-Simionesco, Chem Phys 317, 236 (2005).
41. J. R. Errington, P. G. Debenedetti, Nature 409, 318 (2001).
42. P. E. Mason, J. W. Brady, J Phys Chem B 111, 5669 (2007).
43. S. R.-V. Castrillón, N. Giovambattista, I. A. Aksay, P. G. Debenedetti, J Phys Chem B 113, 1438 (2009).
44. M. W. Mahoney, W. L. Jorgensen, J Chem Phys 114, 363 (2001).
45. P. Mark, L. Nilsson, J Phys Chem A 105, 9954 (2001).
46. S. Takahara, N. Sumiyama, S. Kittaka, T. Yamaguchi, M.-C. Bellissent-Funel, J Phys Chem B 109, 11231 (2005).
47. M. Rovere, P. Gallo, Eur Phys J E 12, 77 (2003).
48. R. Mills, J Phys Chem 77, 685 (1973).
49. K. T. Gillen, D. C. Douglass, M. J. R. Hoch, J Chem Phys 57, 5117 (1972).
50. E. R. Cruz-Chu, A. Aksimentiev, K. Schulten, J Phys Chem B 110, 21497 (2006).